Information card for entry 1560661

Structure parameters

• Formula: C60 H98 Cd Cl4 N24 O24
• Calculated formula: C60 H72 Cd Cl4 N24 O19
• SMILES: [Cd](Cl)(Cl)([Cl-])[Cl-].C1(=O)N2C34C5(CCCC3)N1CN1C(=O)N3C67C1(CCCC6)N1CN5C(=O)N4CN4C56C8(CCCC5)N(CN5C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C3)C3%13C%12(CCCC3)N(C(=O)N%13CN7C1=O)CN1C3%11C%10(CCCC3)N(C1=O)CN1C39C5(CCCC3)N(C1=O)CN8C4=O)C(=O)N6C2.O.O.O.O.O.O.O
• Title of publication: Lanthanide contraction effect on crystal structures of lanthanide coordination polymers with cyclohexanocucurbit[6]uril ligand
• Authors of publication: Zheng, Li-Mei; Liu, Jing-Xin
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2017
• Journal volume: 245
• Pages of publication: 45 - 49
• a: 29.417 ± 0.0017 Å
• b: 16.7935 ± 0.001 Å
• c: 18.281 ± 0.002 Å
• α: 90°
• β: 125.898 ± 0.001°
• γ: 90°
• Cell volume: 7315.7 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No